NCID-ZINC03954084

MMsINC code: MMs02382177

• Type: Neutral
• Formula: C₄H₁₂N₃S+
• SMILES: S(CCC[NH3+])C(N)=N
• InChI: InChI=1/C4H11N3S/c5-2-1-3-8-4(6)7/h1-3,5H2,(H3,6,7)/p+1

Potential Energy
Epot(MMFF94)=-28.968 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 134.227 g/mol
• logS: -0.98644
• SlogP: -0.75493
• Reactive groups: 0

Topological Properties

• Globularity: 0.0356929
• Sterimol/B1: 1.4718
• Sterimol/B2: 2.37673
• Sterimol/B3: 2.38163
• Sterimol/B4: 4.92849
• Sterimol/L: 11.993

Surface and Volume Properties

• Accessible surface: 333.527
• Positive charged surface: 265.968
• Negative charged surface: 67.5592
• Volume: 133
• Hydrophobic surface: 99.0347
• Hydrophilic surface: 234.4923

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1